1-[(6-chloropyridin-3-yl)methyl]-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 557712
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-14-2-5-18-22-16(13-25(18)11-14)19(26)24-8-6-23(7-9-24)12-15-3-4-17(20)21-10-15/h2-5,10-11,13H,6-9,12H2,1H3
• InChIKey: POBVBIRZVZPYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-({4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}carbonyl)-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.880261
• LogD (pH = 7.4): 2.130666
• Log P: 2.1349556
• 摩尔折射率: 103.8493 cm^3
• 极化性: 38.529297 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3